ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)acetamide | C18H16N2O4

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC18H16N2O4
  • Average mass324.331 Da
  • Monoisotopic mass324.110992 Da
  • ChemSpider ID655045

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, N-(4-ethoxyphenyl)-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-ethoxy-phenyl)-acetamide
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
2-(1,3-dioxoisoindolin-2-yl)-N-(4-ethoxyphenyl)acetamide
313267-19-5 [RN]
AC1LF9K3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36933045 [DBID]
BAS 00486016 [DBID]
ZINC00196285 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.0±25.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.57
    ACD/KOC (pH 5.5): 393.06
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.57
    ACD/KOC (pH 7.4): 393.09
    Polar Surface Area: 76 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 241.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.78E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  87.19
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.289 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9352
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2341
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3448
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.04E-008 Pa (7.78E-011 mm Hg)
  Log Koa (Koawin est  ): 15.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  289 
       Octanol/air (Koa) model:  456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0438 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.1
      Log Koc:  2.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.108 (BCF = 12.83)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.574E+011  hours   (1.489E+010 days)
    Half-Life from Model Lake : 3.899E+012  hours   (1.625E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000512        7.12         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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